N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide

C26H40N6O4S — CID 91523235

About N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide

N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide (PubChem CID 91523235) has the molecular formula C26H40N6O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
• PubChem CID: 91523235
• Molecular Formula: C26H40N6O4S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)CC(/N=C(\NS(C)(=O)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CCc2ccccc2)C1
• InChI: InChI=1S/C26H40N6O4S/c1-25(2,3)18-22(28-24(30-37(4,34)35)32-14-16-36-17-15-32)23(33)29-26(19-27)11-13-31(20-26)12-10-21-8-6-5-7-9-21/h5-9,22H,10-18,20H2,1-4H3,(H,28,30)(H,29,33)
• InChIKey: QGDIDZSBPZSYBO-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 127.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?

The IUPAC name of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide (CID 91523235) is N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?

The canonical SMILES for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide is CC(C)(C)CC(/N=C(\NS(C)(=O)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CCc2ccccc2)C1.

What is the InChIKey of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?

The InChIKey is QGDIDZSBPZSYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4S/c1-25(2,3)18-22(28-24(30-37(4,34)35)32-14-16-36-17-15-32)23(33)29-26(19-27)11-13-31(20-26)12-10-21-8-6-5-7-9-21/h5-9,22H,10-18,20H2,1-4H3,(H,28,30)(H,29,33).

What are the key properties of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?

N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide has a molecular weight of 532.71 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 91523235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).